About 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 154698441) has the molecular formula C24H25ClF3N3O4
and a molecular weight of 511.93 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide.
Molecular Properties
| Compound Name | 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide |
|---|
| PubChem CID | 154698441 |
|---|
| Molecular Formula | C24H25ClF3N3O4 |
|---|
| Molecular Weight | 511.93 g/mol |
|---|
| Exact Mass | 511.15 |
|---|
| IUPAC Name | 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide |
|---|
| SMILES | O=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)NCc3ccc(OC(F)F)nc3)(CC1)CC2 |
|---|
| InChI | InChI=1S/C24H25ClF3N3O4/c25-17-3-2-16(11-18(17)26)34-14-19(32)31-24-8-5-23(6-9-24,7-10-24)21(33)30-13-15-1-4-20(29-12-15)35-22(27)28/h1-4,11-12,22H,5-10,13-14H2,(H,30,33)(H,31,32) |
|---|
| InChIKey | ZHPLKPIYBNZAMF-UHFFFAOYSA-N |
|---|
| XLogP | 4.38 |
|---|
| TPSA | 89.55 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 511.93 |
| LogP ≤ 5 | 4.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide (CID 154698441) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)NCc3ccc(OC(F)F)nc3)(CC1)CC2.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is ZHPLKPIYBNZAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N3O4/c25-17-3-2-16(11-18(17)26)34-14-19(32)31-24-8-5-23(6-9-24,7-10-24)21(33)30-13-15-1-4-20(29-12-15)35-22(27)28/h1-4,11-12,22H,5-10,13-14H2,(H,30,33)(H,31,32).
What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 511.93 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 154698441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).